Materials Data on USi8H56(C4N)4 by Materials Project

Abstract

USi8H56(C4N)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four USi8H56(C4N)4 clusters. U is bonded in a 4-coordinate geometry to four N and four H atoms. All U–N bond lengths are 2.29 Å. There are two shorter (2.69 Å) and two longer (2.70 Å) U–H bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded to two C, one N, and one H atom to form corner-sharing SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.73 Å. The Si–H bond length is 1.53 Å. In the second Si site, Si is bonded to two C, one N, and one H atom to form corner-sharing SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.73 Å. The Si–H bond length is 1.50 Å. In the third Si site, Si is bonded to two C, one N, and one H atom to form corner-sharing SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.73 Å. The Si–H bond length is 1.50 Å. In the fourth Si site, Si is bonded to two C, one N, and one H atom to form corner-sharing SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.72 Å. The Si–H bond length is 1.53 Å. There are eight inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted trigonal planar geometry to one U and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one U and two Si atoms. There are twenty-eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a distorted single-bond geometry to one U and one Si atom. In the third H site, H is bonded in a single-bond geometry to one Si atom. In the fourth H site, H is bonded in a single-bond geometry to one Si atom. In the fifth H site, H is bonded in a distorted single-bond geometry to one U and one Si atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom.